                      :-) GROMACS - gmx mdrun, 2022.5 (-:

Copyright 1991-2022 The GROMACS Authors.
GROMACS is free software; you can redistribute it and/or modify it
under the terms of the GNU Lesser General Public License
as published by the Free Software Foundation; either version 2.1
of the License, or (at your option) any later version.

                         Current GROMACS contributors:
       Mark Abraham           Andrey Alekseenko           Cathrine Bergh      
      Christian Blau            Eliane Briand               Kevin Boyd        
     Oliver Fleetwood         Stefan Fleischmann           Vytas Gapsys       
       Gaurav Garg           Gilles Gouaillardet            Alan Gray         
      Victor Holanda           M. Eric Irrgang              Joe Jordan        
    Christoph Junghans        Prashanth Kanduri           Sebastian Kehl      
     Sebastian Keller          Carsten Kutzner           Magnus Lundborg      
       Pascal Merz              Dmitry Morozov             Szilard Pall       
      Roland Schulz             Michael Shirts         David van der Spoel    
     Alessandra Villa      Sebastian Wingbermuehle        Artem Zhmurov       

                         Previous GROMACS contributors:
        Emile Apol             Rossen Apostolov           James Barnett       
  Herman J.C. Berendsen          Par Bjelkmar           Viacheslav Bolnykh    
    Aldert van Buuren          Carlo Camilloni           Rudi van Drunen      
      Anton Feenstra           Gerrit Groenhof            Bert de Groot       
      Anca Hamuraru           Vincent Hindriksen         Aleksei Iupinov      
   Dimitrios Karkoulis           Peter Kasson               Jiri Kraus        
       Per Larsson             Justin A. Lemkul           Viveca Lindahl      
      Erik Marklund           Pieter Meulenhoff           Vedran Miletic      
      Teemu Murtola              Sander Pronk            Alexey Shvetsov      
      Alfons Sijbers            Peter Tieleman             Jon Vincent        
     Teemu Virolainen         Christian Wennberg           Maarten Wolf       

                  Coordinated by the GROMACS project leaders:
                    Paul Bauer, Berk Hess, and Erik Lindahl

GROMACS:      gmx mdrun, version 2022.5
Executable:   /usr/local/gromacs/bin/gmx
Data prefix:  /usr/local/gromacs
Working dir:  /media/mohammad/Zeus - 1 TB/5dk3-rs3/5dk3-rs3-298k
Process ID:   97338
Command line:
  gmx mdrun -deffnm npt -v

GROMACS version:    2022.5
Precision:          mixed
Memory model:       64 bit
MPI library:        thread_mpi
OpenMP support:     enabled (GMX_OPENMP_MAX_THREADS = 128)
GPU support:        CUDA
SIMD instructions:  AVX2_256
CPU FFT library:    fftw-3.3.8-sse2-avx-avx2-avx2_128
GPU FFT library:    cuFFT
RDTSCP usage:       enabled
TNG support:        enabled
Hwloc support:      disabled
Tracing support:    disabled
C compiler:         /usr/bin/cc GNU 13.3.0
C compiler flags:   -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG
C++ compiler:       /usr/bin/c++ GNU 13.3.0
C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops SHELL:-fopenmp -O3 -DNDEBUG
CUDA compiler:      /usr/local/cuda/bin/nvcc nvcc: NVIDIA (R) Cuda compiler driver;Copyright (c) 2005-2025 NVIDIA Corporation;Built on Wed_Apr__9_19:24:57_PDT_2025;Cuda compilation tools, release 12.9, V12.9.41;Build cuda_12.9.r12.9/compiler.35813241_0
CUDA compiler flags:-std=c++17;--generate-code=arch=compute_50,code=sm_50;--generate-code=arch=compute_52,code=sm_52;--generate-code=arch=compute_60,code=sm_60;--generate-code=arch=compute_61,code=sm_61;--generate-code=arch=compute_70,code=sm_70;--generate-code=arch=compute_75,code=sm_75;--generate-code=arch=compute_80,code=sm_80;--generate-code=arch=compute_86,code=sm_86;--generate-code=arch=compute_89,code=sm_89;--generate-code=arch=compute_90,code=sm_90;-Wno-deprecated-gpu-targets;--generate-code=arch=compute_53,code=sm_53;--generate-code=arch=compute_80,code=sm_80;-use_fast_math;-D_FORCE_INLINES;-mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops SHELL:-fopenmp -O3 -DNDEBUG
CUDA driver:        12.40
CUDA runtime:       12.90


Running on 1 node with total 12 cores, 20 processing units, 1 compatible GPU
Hardware detected:
  CPU info:
    Vendor: Intel
    Brand:  12th Gen Intel(R) Core(TM) i7-12700K
    Family: 6   Model: 151   Stepping: 2
    Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic
  Hardware topology: Basic
    Packages, cores, and logical processors:
    [indices refer to OS logical processors]
      Package  0: [   0   1] [   2   3] [   4   5] [   6   7] [   8   9] [  10  11] [  12  13] [  14  15] [  16] [  17] [  18] [  19]
    CPU limit set by OS: -1   Recommended max number of threads: 20
  GPU info:
    Number of GPUs detected: 1
    #0: NVIDIA NVIDIA GeForce RTX 3070 Ti, compute cap.: 8.6, ECC:  no, stat: compatible


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E.
Lindahl
GROMACS: High performance molecular simulations through multi-level
parallelism from laptops to supercomputers
SoftwareX 1 (2015) pp. 19-25
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl
Tackling Exascale Software Challenges in Molecular Dynamics Simulations with
GROMACS
In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R.
Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl
GROMACS 4.5: a high-throughput and highly parallel open source molecular
simulation toolkit
Bioinformatics 29 (2013) pp. 845-54
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl
GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable
molecular simulation
J. Chem. Theory Comput. 4 (2008) pp. 435-447
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C.
Berendsen
GROMACS: Fast, Flexible and Free
J. Comp. Chem. 26 (2005) pp. 1701-1719
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
E. Lindahl and B. Hess and D. van der Spoel
GROMACS 3.0: A package for molecular simulation and trajectory analysis
J. Mol. Mod. 7 (2001) pp. 306-317
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
H. J. C. Berendsen, D. van der Spoel and R. van Drunen
GROMACS: A message-passing parallel molecular dynamics implementation
Comp. Phys. Comm. 91 (1995) pp. 43-56
-------- -------- --- Thank You --- -------- --------


++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++
https://doi.org/10.5281/zenodo.7586780
-------- -------- --- Thank You --- -------- --------

Input Parameters:
   integrator                     = md
   tinit                          = 0
   dt                             = 0.002
   nsteps                         = 50000
   init-step                      = 0
   simulation-part                = 1
   mts                            = false
   comm-mode                      = Linear
   nstcomm                        = 100
   bd-fric                        = 0
   ld-seed                        = -210780545
   emtol                          = 10
   emstep                         = 0.01
   niter                          = 20
   fcstep                         = 0
   nstcgsteep                     = 1000
   nbfgscorr                      = 10
   rtpi                           = 0.05
   nstxout                        = 500
   nstvout                        = 500
   nstfout                        = 0
   nstlog                         = 500
   nstcalcenergy                  = 100
   nstenergy                      = 500
   nstxout-compressed             = 0
   compressed-x-precision         = 1000
   cutoff-scheme                  = Verlet
   nstlist                        = 10
   pbc                            = xyz
   periodic-molecules             = false
   verlet-buffer-tolerance        = 0.005
   rlist                          = 1
   coulombtype                    = PME
   coulomb-modifier               = Potential-shift
   rcoulomb-switch                = 0
   rcoulomb                       = 1
   epsilon-r                      = 1
   epsilon-rf                     = inf
   vdw-type                       = Cut-off
   vdw-modifier                   = Potential-shift
   rvdw-switch                    = 0
   rvdw                           = 1
   DispCorr                       = EnerPres
   table-extension                = 1
   fourierspacing                 = 0.16
   fourier-nx                     = 108
   fourier-ny                     = 108
   fourier-nz                     = 108
   pme-order                      = 4
   ewald-rtol                     = 1e-05
   ewald-rtol-lj                  = 0.001
   lj-pme-comb-rule               = Geometric
   ewald-geometry                 = 3d
   epsilon-surface                = 0
   tcoupl                         = V-rescale
   nsttcouple                     = 10
   nh-chain-length                = 0
   print-nose-hoover-chain-variables = false
   pcoupl                         = Parrinello-Rahman
   pcoupltype                     = Isotropic
   nstpcouple                     = 10
   tau-p                          = 2
   compressibility (3x3):
      compressibility[    0]={ 4.50000e-05,  0.00000e+00,  0.00000e+00}
      compressibility[    1]={ 0.00000e+00,  4.50000e-05,  0.00000e+00}
      compressibility[    2]={ 0.00000e+00,  0.00000e+00,  4.50000e-05}
   ref-p (3x3):
      ref-p[    0]={ 1.00000e+00,  0.00000e+00,  0.00000e+00}
      ref-p[    1]={ 0.00000e+00,  1.00000e+00,  0.00000e+00}
      ref-p[    2]={ 0.00000e+00,  0.00000e+00,  1.00000e+00}
   refcoord-scaling               = COM
   posres-com (3):
      posres-com[0]= 4.99912e-01
      posres-com[1]= 4.41096e-04
      posres-com[2]= 4.99960e-01
   posres-comB (3):
      posres-comB[0]= 4.99912e-01
      posres-comB[1]= 4.41096e-04
      posres-comB[2]= 4.99960e-01
   QMMM                           = false
qm-opts:
   ngQM                           = 0
   constraint-algorithm           = Lincs
   continuation                   = true
   Shake-SOR                      = false
   shake-tol                      = 0.0001
   lincs-order                    = 4
   lincs-iter                     = 1
   lincs-warnangle                = 30
   nwall                          = 0
   wall-type                      = 9-3
   wall-r-linpot                  = -1
   wall-atomtype[0]               = -1
   wall-atomtype[1]               = -1
   wall-density[0]                = 0
   wall-density[1]                = 0
   wall-ewald-zfac                = 3
   pull                           = false
   awh                            = false
   rotation                       = false
   interactiveMD                  = false
   disre                          = No
   disre-weighting                = Conservative
   disre-mixed                    = false
   dr-fc                          = 1000
   dr-tau                         = 0
   nstdisreout                    = 100
   orire-fc                       = 0
   orire-tau                      = 0
   nstorireout                    = 100
   free-energy                    = no
   cos-acceleration               = 0
   deform (3x3):
      deform[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   simulated-tempering            = false
   swapcoords                     = no
   userint1                       = 0
   userint2                       = 0
   userint3                       = 0
   userint4                       = 0
   userreal1                      = 0
   userreal2                      = 0
   userreal3                      = 0
   userreal4                      = 0
   applied-forces:
     electric-field:
       x:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       y:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       z:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
     density-guided-simulation:
       active                     = false
       group                      = protein
       similarity-measure         = inner-product
       atom-spreading-weight      = unity
       force-constant             = 1e+09
       gaussian-transform-spreading-width = 0.2
       gaussian-transform-spreading-range-in-multiples-of-width = 4
       reference-density-filename = reference.mrc
       nst                        = 1
       normalize-densities        = true
       adaptive-force-scaling     = false
       adaptive-force-scaling-time-constant = 4
       shift-vector               = 
       transformation-matrix      = 
     qmmm-cp2k:
       active                     = false
       qmgroup                    = System
       qmmethod                   = PBE
       qmfilenames                = 
       qmcharge                   = 0
       qmmultiplicity             = 1
grpopts:
   nrdf:     50717.8      660120
   ref-t:         298         298
   tau-t:         0.1         0.1
annealing:          No          No
annealing-npoints:           0           0
   acc:	           0           0           0
   nfreeze:           N           N           N
   energygrp-flags[  0]: 0

Changing nstlist from 10 to 100, rlist from 1 to 1.16

When checking whether update groups are usable:
  Domain decomposition is not active, so there is no need for update groups
1 GPU selected for this run.
Mapping of GPU IDs to the 2 GPU tasks in the 1 rank on this node:
  PP:0,PME:0
PP tasks will do (non-perturbed) short-ranged interactions on the GPU
PP task will update and constrain coordinates on the CPU
PME tasks will do all aspects on the GPU
Using 1 MPI thread
Using 20 OpenMP threads 

Pinning threads with an auto-selected logical cpu stride of 1
System total charge: 0.000
Will do PME sum in reciprocal space for electrostatic interactions.

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen 
A smooth particle mesh Ewald method
J. Chem. Phys. 103 (1995) pp. 8577-8592
-------- -------- --- Thank You --- -------- --------

Using a Gaussian width (1/beta) of 0.320163 nm for Ewald
Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e+00, Ewald -1.000e-05
Initialized non-bonded Coulomb Ewald tables, spacing: 9.33e-04 size: 1073

Generated table with 1079 data points for 1-4 COUL.
Tabscale = 500 points/nm
Generated table with 1079 data points for 1-4 LJ6.
Tabscale = 500 points/nm
Generated table with 1079 data points for 1-4 LJ12.
Tabscale = 500 points/nm
Long Range LJ corr.: <C6> 3.1713e-04


Using GPU 8x8 nonbonded short-range kernels

Using a dual 8x8 pair-list setup updated with dynamic, rolling pruning:
  outer list: updated every 100 steps, buffer 0.160 nm, rlist 1.160 nm
  inner list: updated every  12 steps, buffer 0.005 nm, rlist 1.005 nm
At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be:
  outer list: updated every 100 steps, buffer 0.314 nm, rlist 1.314 nm
  inner list: updated every  12 steps, buffer 0.053 nm, rlist 1.053 nm

Using Lorentz-Berthelot Lennard-Jones combination rule

Initializing LINear Constraint Solver

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije
LINCS: A Linear Constraint Solver for molecular simulations
J. Comp. Chem. 18 (1997) pp. 1463-1472
-------- -------- --- Thank You --- -------- --------

The number of constraints is 9969

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Miyamoto and P. A. Kollman
SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid
Water Models
J. Comp. Chem. 13 (1992) pp. 952-962
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
G. Bussi, D. Donadio and M. Parrinello
Canonical sampling through velocity rescaling
J. Chem. Phys. 126 (2007) pp. 014101
-------- -------- --- Thank You --- -------- --------

There are: 350289 Atoms
Center of mass motion removal mode is Linear
We have the following groups for center of mass motion removal:
  0:  rest

Started mdrun on rank 0 Sun May 18 17:47:49 2025

           Step           Time
              0        0.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.59493e+04    4.46722e+04    3.20422e+04    2.77557e+03   -6.96647e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.51016e+04    2.70070e+05    7.75320e+05   -4.58106e+04   -5.82022e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    3.12344e+04    1.29107e+00   -4.68583e+06    8.78746e+05   -3.80708e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80687e+06    2.97364e+02   -2.14318e+02    8.08636e+01    4.51829e-06

           Step           Time
            500        1.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.61861e+04    4.52235e+04    3.18106e+04    2.76635e+03   -7.11879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.49674e+04    2.69841e+05    7.73561e+05   -4.58474e+04   -5.82133e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    3.06358e+04    4.59789e+03   -4.68471e+06    8.81264e+05   -3.80345e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80692e+06    2.98216e+02   -2.14661e+02    3.27787e+01    4.46456e-06

           Step           Time
           1000        2.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.61959e+04    4.57361e+04    3.19437e+04    2.60305e+03   -7.09897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.48963e+04    2.69156e+05    7.70809e+05   -4.59665e+04   -5.81752e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    3.06033e+04    4.61392e+03   -4.68402e+06    8.79980e+05   -3.80404e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80686e+06    2.97782e+02   -2.15776e+02   -1.19263e+02    4.63263e-06

step 1100: timed with pme grid 108 108 108, coulomb cutoff 1.000: 2112.5 M-cycles
step 1300: timed with pme grid 100 100 100, coulomb cutoff 1.071: 1687.0 M-cycles
step 1500: timed with pme grid 84 84 84, coulomb cutoff 1.274: 1861.9 M-cycles
           Step           Time
           1500        3.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.61001e+04    4.50521e+04    3.17335e+04    2.65894e+03   -7.02043e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.49075e+04    2.70578e+05    7.70371e+05   -4.59420e+04   -5.79640e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    8.31822e+03    4.73240e+03   -4.68491e+06    8.80981e+05   -3.80393e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80657e+06    2.98120e+02   -2.15547e+02   -3.23445e+00    4.53022e-06

step 1700: timed with pme grid 72 72 72, coulomb cutoff 1.487: 2226.1 M-cycles
step 1900: timed with pme grid 80 80 80, coulomb cutoff 1.338: 1921.2 M-cycles
           Step           Time
           2000        4.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.59344e+04    4.47391e+04    3.19527e+04    2.70214e+03   -7.02993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.50063e+04    2.70265e+05    7.70233e+05   -4.58935e+04   -5.80132e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.37509e+04    4.79110e+03   -4.68487e+06    8.79944e+05   -3.80493e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80648e+06    2.97770e+02   -2.15093e+02   -2.12240e+01    4.50474e-06

step 2100: timed with pme grid 84 84 84, coulomb cutoff 1.274: 2046.2 M-cycles
step 2300: timed with pme grid 96 96 96, coulomb cutoff 1.115: 1576.9 M-cycles
step 2500: timed with pme grid 100 100 100, coulomb cutoff 1.071: 1523.4 M-cycles
           Step           Time
           2500        5.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.59156e+04    4.53677e+04    3.20017e+04    2.60355e+03   -7.07621e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.49418e+04    2.69879e+05    7.72180e+05   -4.58867e+04   -5.81632e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.75648e+04    4.98602e+03   -4.68384e+06    8.78469e+05   -3.80537e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80657e+06    2.97270e+02   -2.15029e+02    1.25789e+02    4.48592e-06

step 2700: timed with pme grid 104 104 104, coulomb cutoff 1.029: 1478.1 M-cycles
step 2900: timed with pme grid 96 96 96, coulomb cutoff 1.115: 1615.0 M-cycles
           Step           Time
           3000        6.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.62168e+04    4.54413e+04    3.20899e+04    2.73916e+03   -6.99621e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.50331e+04    2.70516e+05    7.75080e+05   -4.58924e+04   -5.81307e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.42193e+04    5.02472e+03   -4.67960e+06    8.80170e+05   -3.79943e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80638e+06    2.97846e+02   -2.15082e+02    1.05790e+02    4.45865e-06

step 3100: timed with pme grid 100 100 100, coulomb cutoff 1.071: 1655.9 M-cycles
step 3300: timed with pme grid 104 104 104, coulomb cutoff 1.029: 1505.9 M-cycles
              optimal pme grid 104 104 104, coulomb cutoff 1.029
           Step           Time
           3500        7.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.63813e+04    4.45593e+04    3.17291e+04    2.60273e+03   -7.04820e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.49124e+04    2.69989e+05    7.72399e+05   -4.59136e+04   -5.81814e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.75386e+04    4.95750e+03   -4.68604e+06    8.79393e+05   -3.80664e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80647e+06    2.97583e+02   -2.15280e+02   -9.37976e+01    4.52071e-06

           Step           Time
           4000        8.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.58992e+04    4.52771e+04    3.21023e+04    2.67225e+03   -7.14511e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.49211e+04    2.70196e+05    7.76867e+05   -4.59258e+04   -5.82487e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.77540e+04    4.92376e+03   -4.68733e+06    8.79817e+05   -3.80751e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80647e+06    2.97727e+02   -2.15395e+02   -7.13655e+01    4.53978e-06

           Step           Time
           4500        9.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.57284e+04    4.56154e+04    3.18143e+04    2.76663e+03   -7.09090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.49605e+04    2.70250e+05    7.79193e+05   -4.59171e+04   -5.82654e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.78019e+04    4.89437e+03   -4.68652e+06    8.78154e+05   -3.80837e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80640e+06    2.97164e+02   -2.15314e+02    1.28715e+02    4.44820e-06

           Step           Time
           5000       10.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.58163e+04    4.48898e+04    3.19793e+04    2.75116e+03   -6.99939e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.50116e+04    2.70575e+05    7.74511e+05   -4.59234e+04   -5.82068e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.77974e+04    4.93903e+03   -4.68533e+06    8.79240e+05   -3.80609e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80636e+06    2.97531e+02   -2.15373e+02   -1.95266e+01    4.50607e-06

           Step           Time
           5500       11.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.58995e+04    4.48788e+04    3.21503e+04    2.68707e+03   -7.08927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.49900e+04    2.70284e+05    7.74490e+05   -4.59297e+04   -5.81957e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.75505e+04    5.04877e+03   -4.68461e+06    8.83890e+05   -3.80072e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80643e+06    2.99105e+02   -2.15432e+02    2.35603e+02    4.50794e-06

           Step           Time
           6000       12.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.59238e+04    4.48640e+04    3.19518e+04    2.69937e+03   -7.11686e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.49725e+04    2.70626e+05    7.73645e+05   -4.59015e+04   -5.82120e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.74221e+04    4.90817e+03   -4.68721e+06    8.79179e+05   -3.80803e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80632e+06    2.97511e+02   -2.15167e+02   -2.41174e+01    4.50392e-06

           Step           Time
           6500       13.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.58104e+04    4.54515e+04    3.20138e+04    2.74184e+03   -7.05290e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.49514e+04    2.69791e+05    7.72876e+05   -4.59058e+04   -5.81708e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.76698e+04    5.02930e+03   -4.68370e+06    8.82147e+05   -3.80155e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80630e+06    2.98515e+02   -2.15207e+02   -2.87833e+01    4.54637e-06

           Step           Time
           7000       14.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.59385e+04    4.48103e+04    3.19569e+04    2.69040e+03   -7.00114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.50753e+04    2.70820e+05    7.73154e+05   -4.59168e+04   -5.81583e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.77287e+04    4.99702e+03   -4.68158e+06    8.82710e+05   -3.79887e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80629e+06    2.98706e+02   -2.15311e+02    7.11587e+00    4.51377e-06

           Step           Time
           7500       15.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.60588e+04    4.47348e+04    3.21003e+04    2.76772e+03   -7.06853e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.50329e+04    2.70122e+05    7.73429e+05   -4.59166e+04   -5.81670e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.76131e+04    4.91608e+03   -4.68292e+06    8.80315e+05   -3.80260e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80628e+06    2.97895e+02   -2.15309e+02    8.54348e+01    4.45535e-06

           Step           Time
           8000       16.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.59776e+04    4.47315e+04    3.17499e+04    2.66785e+03   -7.15670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.48701e+04    2.69818e+05    7.76836e+05   -4.58987e+04   -5.82612e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.77979e+04    4.95678e+03   -4.68977e+06    8.82753e+05   -3.80702e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80631e+06    2.98720e+02   -2.15141e+02   -1.94752e+02    4.49490e-06

           Step           Time
           8500       17.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.61126e+04    4.53733e+04    3.19234e+04    2.63186e+03   -7.02146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.47680e+04    2.69651e+05    7.77682e+05   -4.59312e+04   -5.82216e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.77423e+04    5.04384e+03   -4.68418e+06    8.79921e+05   -3.80426e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80621e+06    2.97762e+02   -2.15446e+02    1.71916e+02    4.51658e-06

           Step           Time
           9000       18.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.57360e+04    4.55200e+04    3.21320e+04    2.86028e+03   -7.02758e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.52346e+04    2.69499e+05    7.72060e+05   -4.59244e+04   -5.81589e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.75399e+04    5.02156e+03   -4.68324e+06    8.80054e+05   -3.80318e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80619e+06    2.97807e+02   -2.15382e+02   -1.31267e+02    4.53165e-06

           Step           Time
           9500       19.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.56487e+04    4.50576e+04    3.18444e+04    2.63963e+03   -7.08921e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.49173e+04    2.69689e+05    7.73327e+05   -4.58963e+04   -5.81964e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.77075e+04    5.11544e+03   -4.68668e+06    8.78755e+05   -3.80792e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80619e+06    2.97367e+02   -2.15119e+02   -5.41277e+01    4.47565e-06

           Step           Time
          10000       20.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.59323e+04    4.54955e+04    3.17150e+04    2.67249e+03   -7.01613e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.49295e+04    2.69679e+05    7.78893e+05   -4.59215e+04   -5.82528e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.78299e+04    5.12080e+03   -4.68595e+06    8.81994e+05   -3.80396e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80618e+06    2.98463e+02   -2.15355e+02    5.80430e+01    4.50967e-06

           Step           Time
          10500       21.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.59535e+04    4.54565e+04    3.21461e+04    2.67870e+03   -7.04500e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.49023e+04    2.70284e+05    7.77426e+05   -4.59200e+04   -5.82145e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.76081e+04    5.02612e+03   -4.68293e+06    8.83806e+05   -3.79912e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80613e+06    2.99076e+02   -2.15341e+02   -3.59031e+01    4.55678e-06

           Step           Time
          11000       22.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.57460e+04    4.50291e+04    3.19345e+04    2.67244e+03   -7.04425e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.48790e+04    2.69444e+05    7.74338e+05   -4.58785e+04   -5.81949e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.78040e+04    5.12470e+03   -4.68544e+06    8.79692e+05   -3.80575e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80615e+06    2.97684e+02   -2.14952e+02    1.43707e+02    4.58195e-06

           Step           Time
          11500       23.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.60702e+04    4.56109e+04    3.18599e+04    2.80107e+03   -7.13081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.48812e+04    2.69510e+05    7.71313e+05   -4.59176e+04   -5.81428e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.77913e+04    5.12733e+03   -4.68237e+06    8.84444e+05   -3.79792e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80622e+06    2.99292e+02   -2.15318e+02   -1.34852e+02    4.49556e-06

           Step           Time
          12000       24.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.61524e+04    4.54860e+04    3.20417e+04    2.70328e+03   -7.11169e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.49724e+04    2.69613e+05    7.74643e+05   -4.59040e+04   -5.81742e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.75630e+04    5.07129e+03   -4.68219e+06    8.84373e+05   -3.79782e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80612e+06    2.99268e+02   -2.15191e+02   -1.00149e+02    4.59643e-06

           Step           Time
          12500       25.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.61106e+04    4.47840e+04    3.20366e+04    2.65555e+03   -7.06630e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.49745e+04    2.69956e+05    7.75159e+05   -4.58922e+04   -5.81900e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.77895e+04    5.25436e+03   -4.68324e+06    8.81919e+05   -3.80132e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80614e+06    2.98438e+02   -2.15080e+02    4.29670e+01    4.46890e-06

           Step           Time
          13000       26.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.58721e+04    4.50577e+04    3.19144e+04    2.65584e+03   -7.06245e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.48334e+04    2.70116e+05    7.72887e+05   -4.59241e+04   -5.81716e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.77369e+04    5.12543e+03   -4.68395e+06    8.78807e+05   -3.80514e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80600e+06    2.97385e+02   -2.15379e+02    1.88952e+01    4.43106e-06

           Step           Time
          13500       27.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.62788e+04    4.54382e+04    3.19185e+04    2.68246e+03   -7.15888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.49273e+04    2.69938e+05    7.77574e+05   -4.59212e+04   -5.82283e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.78343e+04    5.21952e+03   -4.68410e+06    8.79988e+05   -3.80411e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80600e+06    2.97785e+02   -2.15352e+02   -6.09874e+01    4.52478e-06

           Step           Time
          14000       28.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.60810e+04    4.54108e+04    3.20917e+04    2.51742e+03   -7.09641e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.49085e+04    2.68857e+05    7.74947e+05   -4.59317e+04   -5.81659e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.77039e+04    5.22852e+03   -4.68187e+06    8.80807e+05   -3.80107e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80600e+06    2.98062e+02   -2.15451e+02    1.35635e+01    4.51923e-06

           Step           Time
          14500       29.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.61883e+04    4.48427e+04    3.21445e+04    2.73231e+03   -7.00669e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.48211e+04    2.69716e+05    7.72844e+05   -4.59426e+04   -5.81569e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.78155e+04    5.09925e+03   -4.68244e+06    8.81704e+05   -3.80073e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80594e+06    2.98365e+02   -2.15552e+02   -6.41150e+01    4.49518e-06

           Step           Time
          15000       30.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.60572e+04    4.54803e+04    3.21083e+04    2.68924e+03   -7.16392e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.49290e+04    2.70002e+05    7.70055e+05   -4.59073e+04   -5.81320e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.76729e+04    5.27611e+03   -4.68200e+06    8.80654e+05   -3.80134e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80597e+06    2.98010e+02   -2.15221e+02    1.28019e+02    4.50910e-06

           Step           Time
          15500       31.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.58439e+04    4.53407e+04    3.23348e+04    2.76037e+03   -7.10928e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.50508e+04    2.69690e+05    7.73883e+05   -4.58603e+04   -5.81718e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.77534e+04    5.12053e+03   -4.68237e+06    8.83101e+05   -3.79927e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80595e+06    2.98838e+02   -2.14781e+02   -1.80349e+02    4.51878e-06

           Step           Time
          16000       32.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.59235e+04    4.53256e+04    3.19321e+04    2.80315e+03   -7.05324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.49158e+04    2.69812e+05    7.76182e+05   -4.59055e+04   -5.81688e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.77694e+04    4.97741e+03   -4.68020e+06    8.80057e+05   -3.80014e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80589e+06    2.97808e+02   -2.15205e+02    2.45624e+01    4.52714e-06

           Step           Time
          16500       33.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.57876e+04    4.47841e+04    3.19200e+04    2.66160e+03   -7.09667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.49028e+04    2.70168e+05    7.71953e+05   -4.58920e+04   -5.81589e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.77990e+04    5.20524e+03   -4.68370e+06    8.78916e+05   -3.80478e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80593e+06    2.97422e+02   -2.15079e+02   -1.23978e+02    4.43216e-06

           Step           Time
          17000       34.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.64634e+04    4.50938e+04    3.19169e+04    2.56824e+03   -6.92808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.47644e+04    2.70301e+05    7.76486e+05   -4.59864e+04   -5.81948e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.77931e+04    5.08077e+03   -4.68192e+06    8.81455e+05   -3.80047e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80584e+06    2.98281e+02   -2.15964e+02    1.45948e+02    4.44393e-06

           Step           Time
          17500       35.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.58157e+04    4.46238e+04    3.18958e+04    2.73094e+03   -7.16043e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.49611e+04    2.70552e+05    7.73135e+05   -4.59156e+04   -5.81820e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.76727e+04    5.12084e+03   -4.68477e+06    8.77057e+05   -3.80771e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80586e+06    2.96793e+02   -2.15300e+02   -1.03856e+01    4.43576e-06

           Step           Time
          18000       36.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.60551e+04    4.48184e+04    3.19736e+04    2.77952e+03   -7.14689e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.49693e+04    2.70152e+05    7.73976e+05   -4.59320e+04   -5.81979e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.78045e+04    5.03440e+03   -4.68531e+06    8.80868e+05   -3.80444e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80580e+06    2.98082e+02   -2.15453e+02    1.33223e+02    4.63083e-06

           Step           Time
          18500       37.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.55606e+04    4.49518e+04    3.22523e+04    2.65223e+03   -6.94750e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.48798e+04    2.69820e+05    7.72881e+05   -4.59305e+04   -5.82052e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.78299e+04    5.15591e+03   -4.68742e+06    8.77535e+05   -3.80988e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80578e+06    2.96954e+02   -2.15439e+02   -1.52667e+02    4.45226e-06

           Step           Time
          19000       38.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.60098e+04    4.59898e+04    3.20615e+04    2.69501e+03   -7.15715e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.49342e+04    2.69260e+05    7.78237e+05   -4.59238e+04   -5.82364e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.80141e+04    5.09552e+03   -4.68442e+06    8.81636e+05   -3.80279e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80566e+06    2.98342e+02   -2.15376e+02    1.94945e+02    4.56082e-06

           Step           Time
          19500       39.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.58435e+04    4.55689e+04    3.17840e+04    2.72387e+03   -7.06540e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.48582e+04    2.70428e+05    7.75130e+05   -4.58663e+04   -5.81994e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.80907e+04    5.15786e+03   -4.68329e+06    8.81395e+05   -3.80189e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80573e+06    2.98260e+02   -2.14838e+02   -1.98058e+02    4.56925e-06

           Step           Time
          20000       40.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.57800e+04    4.54240e+04    3.20595e+04    2.65304e+03   -7.17492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.50698e+04    2.70092e+05    7.74700e+05   -4.59039e+04   -5.82180e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.76431e+04    5.12000e+03   -4.68634e+06    8.78117e+05   -3.80822e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80567e+06    2.97151e+02   -2.15190e+02    1.93380e+02    4.47469e-06

           Step           Time
          20500       41.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.61376e+04    4.50282e+04    3.18341e+04    2.63216e+03   -6.99943e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.49504e+04    2.69677e+05    7.75480e+05   -4.59175e+04   -5.82076e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.79189e+04    5.08398e+03   -4.68494e+06    8.80211e+05   -3.80473e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80568e+06    2.97860e+02   -2.15318e+02   -8.16447e+01    4.51556e-06

           Step           Time
          21000       42.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.58406e+04    4.52632e+04    3.18745e+04    2.76258e+03   -7.04263e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.49352e+04    2.70236e+05    7.74873e+05   -4.59519e+04   -5.82185e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.79152e+04    5.07683e+03   -4.68607e+06    8.82123e+05   -3.80395e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80566e+06    2.98507e+02   -2.15640e+02   -2.36744e+01    4.49152e-06

           Step           Time
          21500       43.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.56825e+04    4.50985e+04    3.19262e+04    2.78101e+03   -7.15059e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.49201e+04    2.70291e+05    7.75079e+05   -4.58804e+04   -5.81963e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.79312e+04    5.08118e+03   -4.68387e+06    8.78747e+05   -3.80512e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80562e+06    2.97364e+02   -2.14970e+02    1.00969e+02    4.39230e-06

           Step           Time
          22000       44.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.60059e+04    4.53429e+04    3.17475e+04    2.73993e+03   -7.05573e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.50068e+04    2.69830e+05    7.74201e+05   -4.58579e+04   -5.81649e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.79236e+04    5.15469e+03   -4.68145e+06    8.79849e+05   -3.80160e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80560e+06    2.97738e+02   -2.14760e+02    3.43561e+01    4.49258e-06

           Step           Time
          22500       45.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.56592e+04    4.53448e+04    3.20135e+04    2.72030e+03   -7.07696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.52973e+04    2.69626e+05    7.76516e+05   -4.58884e+04   -5.82140e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.80574e+04    5.07843e+03   -4.68405e+06    8.82126e+05   -3.80192e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80559e+06    2.98508e+02   -2.15044e+02    9.06122e+01    4.57189e-06

           Step           Time
          23000       46.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.57012e+04    4.48400e+04    3.19975e+04    2.74502e+03   -7.08923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.49605e+04    2.70326e+05    7.73820e+05   -4.59524e+04   -5.82118e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.75995e+04    5.13648e+03   -4.68710e+06    8.78577e+05   -3.80852e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80556e+06    2.97307e+02   -2.15644e+02    1.89408e+01    4.45236e-06

           Step           Time
          23500       47.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.61815e+04    4.49742e+04    3.17740e+04    2.59736e+03   -7.12436e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.49497e+04    2.70647e+05    7.74042e+05   -4.59495e+04   -5.82181e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.78347e+04    5.11264e+03   -4.68678e+06    8.82311e+05   -3.80446e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80554e+06    2.98570e+02   -2.15617e+02   -1.22746e+02    4.55874e-06

           Step           Time
          24000       48.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.60602e+04    4.52899e+04    3.20909e+04    2.64160e+03   -7.09318e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.48203e+04    2.69377e+05    7.71872e+05   -4.58727e+04   -5.81872e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.76780e+04    5.04674e+03   -4.68681e+06    8.79826e+05   -3.80698e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80552e+06    2.97730e+02   -2.14898e+02   -2.15979e+02    4.57915e-06

           Step           Time
          24500       49.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.57516e+04    4.57005e+04    3.20450e+04    2.66968e+03   -7.09400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.49365e+04    2.70141e+05    7.74896e+05   -4.58805e+04   -5.81754e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.78318e+04    5.15104e+03   -4.68139e+06    8.83195e+05   -3.79819e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80548e+06    2.98870e+02   -2.14971e+02    6.36967e+01    4.51741e-06

           Step           Time
          25000       50.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.59708e+04    4.49485e+04    3.17592e+04    2.77269e+03   -7.00714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.48390e+04    2.70081e+05    7.74847e+05   -4.58876e+04   -5.82243e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.80132e+04    5.13446e+03   -4.68696e+06    8.81174e+05   -3.80579e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80549e+06    2.98186e+02   -2.15038e+02    2.11944e+01    4.57394e-06

           Step           Time
          25500       51.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.56694e+04    4.50207e+04    3.20012e+04    2.67673e+03   -7.19970e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.49586e+04    2.70036e+05    7.76291e+05   -4.59149e+04   -5.82106e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.78397e+04    5.23260e+03   -4.68445e+06    8.81942e+05   -3.80251e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80550e+06    2.98446e+02   -2.15293e+02    8.13003e+01    4.50722e-06

           Step           Time
          26000       52.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.59271e+04    4.50370e+04    3.19872e+04    2.73688e+03   -7.14450e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.49573e+04    2.70081e+05    7.72483e+05   -4.59185e+04   -5.82056e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.77603e+04    5.12869e+03   -4.68753e+06    8.81533e+05   -3.80600e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80542e+06    2.98307e+02   -2.15327e+02   -8.48194e+01    4.56823e-06

           Step           Time
          26500       53.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.61168e+04    4.54572e+04    3.17079e+04    2.76475e+03   -7.10567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.48432e+04    2.69923e+05    7.72167e+05   -4.59283e+04   -5.81832e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.76468e+04    5.15182e+03   -4.68557e+06    8.80821e+05   -3.80475e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80545e+06    2.98066e+02   -2.15419e+02   -8.79652e+00    4.53685e-06

           Step           Time
          27000       54.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.61746e+04    4.55303e+04    3.19324e+04    2.76162e+03   -7.15570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.48645e+04    2.69237e+05    7.72560e+05   -4.58574e+04   -5.81332e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.77817e+04    5.04269e+03   -4.68045e+06    8.81394e+05   -3.79906e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80540e+06    2.98260e+02   -2.14755e+02    7.63853e+01    4.49896e-06

           Step           Time
          27500       55.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.55625e+04    4.53176e+04    3.20030e+04    2.70813e+03   -7.15282e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.48989e+04    2.70188e+05    7.74444e+05   -4.59295e+04   -5.82160e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.77491e+04    5.08898e+03   -4.68672e+06    8.79526e+05   -3.80719e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80539e+06    2.97628e+02   -2.15430e+02    7.08539e+01    4.48694e-06

           Step           Time
          28000       56.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.56769e+04    4.51849e+04    3.19851e+04    2.80125e+03   -7.10175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.49287e+04    2.69979e+05    7.75945e+05   -4.59331e+04   -5.82371e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.76561e+04    5.13200e+03   -4.68746e+06    8.81802e+05   -3.80566e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80541e+06    2.98398e+02   -2.15463e+02    9.52681e+01    4.45835e-06

           Step           Time
          28500       57.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.56957e+04    4.48990e+04    3.17663e+04    2.79790e+03   -6.95530e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.50215e+04    2.70069e+05    7.76467e+05   -4.59274e+04   -5.82228e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.75407e+04    5.08054e+03   -4.68582e+06    8.82170e+05   -3.80365e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80532e+06    2.98523e+02   -2.15410e+02    5.38508e+01    4.53662e-06

           Step           Time
          29000       58.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.56335e+04    4.55739e+04    3.18533e+04    2.74621e+03   -7.10377e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.48653e+04    2.70006e+05    7.74956e+05   -4.58437e+04   -5.81757e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.78339e+04    5.03683e+03   -4.68201e+06    8.79643e+05   -3.80237e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80530e+06    2.97668e+02   -2.14626e+02    6.97752e+00    4.51775e-06

           Step           Time
          29500       59.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.59683e+04    4.50328e+04    3.19205e+04    2.66173e+03   -7.14839e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.49838e+04    2.70225e+05    7.72583e+05   -4.58799e+04   -5.81710e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.76733e+04    5.01201e+03   -4.68407e+06    8.82940e+05   -3.80113e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80532e+06    2.98783e+02   -2.14965e+02    4.64744e+01    4.56828e-06

           Step           Time
          30000       60.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.62125e+04    4.55308e+04    3.20231e+04    2.80035e+03   -7.01301e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.48697e+04    2.69627e+05    7.75775e+05   -4.58989e+04   -5.82028e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.80450e+04    5.17020e+03   -4.68313e+06    8.82373e+05   -3.80076e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80522e+06    2.98591e+02   -2.15144e+02    1.51944e+01    4.50186e-06

           Step           Time
          30500       61.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.61237e+04    4.56231e+04    3.21015e+04    2.75643e+03   -7.12702e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.51909e+04    2.70072e+05    7.78599e+05   -4.59223e+04   -5.82246e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.77298e+04    5.19955e+03   -4.68211e+06    8.81487e+05   -3.80062e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80518e+06    2.98292e+02   -2.15362e+02    1.04368e+02    4.48197e-06

           Step           Time
          31000       62.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.60711e+04    4.53423e+04    3.19647e+04    2.72785e+03   -7.14803e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.47022e+04    2.69969e+05    7.75763e+05   -4.58854e+04   -5.81997e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.78890e+04    5.04110e+03   -4.68354e+06    8.83155e+05   -3.80038e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80521e+06    2.98856e+02   -2.15016e+02   -4.26410e+01    4.61418e-06

           Step           Time
          31500       63.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.59013e+04    4.49293e+04    3.20668e+04    2.68665e+03   -7.08940e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.50071e+04    2.70837e+05    7.72861e+05   -4.59543e+04   -5.81499e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.75192e+04    5.27346e+03   -4.68095e+06    8.80792e+05   -3.80016e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80511e+06    2.98056e+02   -2.15662e+02   -4.86134e+01    4.53103e-06

           Step           Time
          32000       64.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.58635e+04    4.51898e+04    3.19633e+04    2.57933e+03   -7.11109e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.50284e+04    2.70075e+05    7.74579e+05   -4.59361e+04   -5.81994e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.75616e+04    5.02671e+03   -4.68512e+06    8.77656e+05   -3.80747e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80513e+06    2.96995e+02   -2.15491e+02   -7.25843e+01    4.48703e-06

           Step           Time
          32500       65.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.61379e+04    4.51414e+04    3.17168e+04    2.80150e+03   -6.93622e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.49024e+04    2.70164e+05    7.76599e+05   -4.59070e+04   -5.82139e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.76461e+04    5.07106e+03   -4.68406e+06    8.82429e+05   -3.80163e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80518e+06    2.98610e+02   -2.15219e+02    1.16009e+02    4.46140e-06

           Step           Time
          33000       66.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.59443e+04    4.45739e+04    3.18610e+04    2.67936e+03   -7.11410e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.49686e+04    2.70493e+05    7.71993e+05   -4.59449e+04   -5.81836e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.77535e+04    5.20785e+03   -4.68594e+06    8.78783e+05   -3.80716e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80510e+06    2.97376e+02   -2.15574e+02    6.04495e+01    4.51816e-06

           Step           Time
          33500       67.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.60053e+04    4.47777e+04    3.18905e+04    2.67932e+03   -7.08871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.48820e+04    2.69560e+05    7.72384e+05   -4.59472e+04   -5.82035e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.79861e+04    5.19753e+03   -4.68802e+06    8.80649e+05   -3.80737e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80513e+06    2.98008e+02   -2.15596e+02   -1.18491e+02    4.50993e-06

           Step           Time
          34000       68.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.58688e+04    4.54147e+04    3.16854e+04    2.66659e+03   -7.08131e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.50034e+04    2.70277e+05    7.70605e+05   -4.59335e+04   -5.81325e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.76216e+04    5.22525e+03   -4.68189e+06    8.79818e+05   -3.80208e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80501e+06    2.97727e+02   -2.15468e+02    6.52031e+01    4.53242e-06

           Step           Time
          34500       69.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.59179e+04    4.48831e+04    3.17858e+04    2.63096e+03   -6.94577e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.49008e+04    2.70028e+05    7.75677e+05   -4.58630e+04   -5.81990e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.78521e+04    5.21137e+03   -4.68382e+06    8.77700e+05   -3.80612e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80507e+06    2.97010e+02   -2.14807e+02    9.86129e+01    4.48634e-06

           Step           Time
          35000       70.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.58497e+04    4.52999e+04    3.20517e+04    2.73709e+03   -7.02086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.49982e+04    2.70343e+05    7.73539e+05   -4.59134e+04   -5.81913e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.76962e+04    5.14686e+03   -4.68440e+06    8.78230e+05   -3.80617e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80500e+06    2.97190e+02   -2.15279e+02    9.76015e+01    4.52969e-06

           Step           Time
          35500       71.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.59483e+04    4.57294e+04    3.18312e+04    2.71679e+03   -7.17352e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.48747e+04    2.69681e+05    7.72182e+05   -4.59093e+04   -5.81384e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.77762e+04    5.12942e+03   -4.68106e+06    8.80915e+05   -3.80014e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80496e+06    2.98098e+02   -2.15241e+02   -1.85502e+01    4.64499e-06

           Step           Time
          36000       72.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.62275e+04    4.51375e+04    3.20849e+04    2.73953e+03   -6.88358e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.50001e+04    2.69636e+05    7.72072e+05   -4.59188e+04   -5.81266e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.80382e+04    5.13955e+03   -4.67939e+06    8.81296e+05   -3.79809e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80499e+06    2.98227e+02   -2.15330e+02    6.34092e+01    4.56189e-06

           Step           Time
          36500       73.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.59950e+04    4.56918e+04    3.21909e+04    2.76779e+03   -6.97664e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.51502e+04    2.69400e+05    7.75078e+05   -4.58983e+04   -5.81698e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.77022e+04    5.08128e+03   -4.68079e+06    8.81670e+05   -3.79912e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80493e+06    2.98354e+02   -2.15138e+02    6.84222e+01    4.47618e-06

           Step           Time
          37000       74.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.62104e+04    4.50594e+04    3.21558e+04    2.69880e+03   -7.07014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.48813e+04    2.69942e+05    7.72781e+05   -4.59131e+04   -5.81462e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.79330e+04    5.19937e+03   -4.68075e+06    8.81074e+05   -3.79967e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80494e+06    2.98152e+02   -2.15276e+02   -5.33857e+01    4.50831e-06

           Step           Time
          37500       75.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.59906e+04    4.53297e+04    3.18884e+04    2.72323e+03   -7.05988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.48371e+04    2.70208e+05    7.75308e+05   -4.59548e+04   -5.82052e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.77613e+04    5.08741e+03   -4.68440e+06    8.78892e+05   -3.80551e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80494e+06    2.97414e+02   -2.15667e+02   -8.68646e+00    4.52210e-06

           Step           Time
          38000       76.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.61174e+04    4.54738e+04    3.18182e+04    2.72572e+03   -7.05583e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.46648e+04    2.69890e+05    7.74462e+05   -4.58776e+04   -5.81623e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.77088e+04    5.10277e+03   -4.68120e+06    8.83462e+05   -3.79774e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80492e+06    2.98960e+02   -2.14944e+02   -1.35655e+02    4.46547e-06

           Step           Time
          38500       77.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.58615e+04    4.52394e+04    3.16763e+04    2.78823e+03   -7.05113e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.48444e+04    2.69532e+05    7.72237e+05   -4.59133e+04   -5.81367e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.76918e+04    5.09781e+03   -4.68167e+06    8.81118e+05   -3.80055e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80494e+06    2.98167e+02   -2.15277e+02    1.55786e+01    4.46662e-06

           Step           Time
          39000       78.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.58102e+04    4.53130e+04    3.16815e+04    2.69738e+03   -7.08511e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.49711e+04    2.70183e+05    7.75355e+05   -4.59474e+04   -5.81812e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.78010e+04    5.12763e+03   -4.68221e+06    8.81444e+05   -3.80077e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80484e+06    2.98277e+02   -2.15598e+02    5.63798e+00    4.50911e-06

           Step           Time
          39500       79.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.60453e+04    4.47740e+04    3.20572e+04    2.73858e+03   -7.16339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.51371e+04    2.70522e+05    7.71494e+05   -4.58817e+04   -5.81349e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.80102e+04    5.10769e+03   -4.68065e+06    8.81295e+05   -3.79936e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80482e+06    2.98227e+02   -2.14982e+02   -8.36171e+01    4.56042e-06

           Step           Time
          40000       80.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.58853e+04    4.45935e+04    3.19890e+04    2.78689e+03   -7.01066e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.48426e+04    2.70496e+05    7.72574e+05   -4.59190e+04   -5.81842e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.78355e+04    5.17688e+03   -4.68517e+06    8.80231e+05   -3.80494e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80485e+06    2.97867e+02   -2.15331e+02   -1.39065e+01    4.50479e-06

           Step           Time
          40500       81.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.58124e+04    4.54117e+04    3.22517e+04    2.76971e+03   -7.05749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.49541e+04    2.69848e+05    7.76781e+05   -4.59598e+04   -5.82239e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.75679e+04    5.18528e+03   -4.68482e+06    8.81772e+05   -3.80305e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80475e+06    2.98388e+02   -2.15713e+02    9.92569e+01    4.42041e-06

           Step           Time
          41000       82.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.63082e+04    4.55006e+04    3.18390e+04    2.72911e+03   -7.10233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.50912e+04    2.70198e+05    7.75565e+05   -4.59638e+04   -5.81845e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.76417e+04    5.22703e+03   -4.68142e+06    8.83031e+05   -3.79839e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80472e+06    2.98814e+02   -2.15752e+02   -3.23462e+01    4.49890e-06

           Step           Time
          41500       83.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.61309e+04    4.52547e+04    3.18789e+04    2.67731e+03   -7.09468e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.47532e+04    2.69897e+05    7.72788e+05   -4.59260e+04   -5.81446e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.76900e+04    5.23764e+03   -4.68117e+06    8.82621e+05   -3.79855e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80479e+06    2.98675e+02   -2.15397e+02    5.07424e+01    4.59090e-06

           Step           Time
          42000       84.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.62270e+04    4.53061e+04    3.19666e+04    2.84902e+03   -7.03958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.48816e+04    2.69855e+05    7.72376e+05   -4.59779e+04   -5.81587e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.78189e+04    5.11463e+03   -4.68249e+06    8.81558e+05   -3.80093e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80466e+06    2.98316e+02   -2.15883e+02   -5.94955e+01    4.55623e-06

           Step           Time
          42500       85.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.57385e+04    4.59053e+04    3.19190e+04    2.77638e+03   -7.06189e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.51285e+04    2.69549e+05    7.69815e+05   -4.58945e+04   -5.81382e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.76845e+04    5.35869e+03   -4.68290e+06    8.81307e+05   -3.80159e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80470e+06    2.98231e+02   -2.15102e+02    8.67071e+01    4.56695e-06

           Step           Time
          43000       86.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.62251e+04    4.56880e+04    3.16924e+04    2.69857e+03   -7.05840e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.49116e+04    2.70064e+05    7.73217e+05   -4.58807e+04   -5.81519e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.78005e+04    5.37387e+03   -4.68045e+06    8.82474e+05   -3.79798e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80467e+06    2.98626e+02   -2.14973e+02    1.38756e+00    4.59188e-06

           Step           Time
          43500       87.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.58631e+04    4.54344e+04    3.20886e+04    2.65654e+03   -7.12693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.50764e+04    2.69530e+05    7.72257e+05   -4.59152e+04   -5.81588e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.75777e+04    5.28261e+03   -4.68316e+06    8.82652e+05   -3.80050e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80467e+06    2.98686e+02   -2.15296e+02    5.80723e+00    4.52048e-06

           Step           Time
          44000       88.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.63087e+04    4.51221e+04    3.20135e+04    2.61225e+03   -7.13575e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.48969e+04    2.69943e+05    7.74446e+05   -4.58978e+04   -5.81813e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.77184e+04    5.21881e+03   -4.68289e+06    8.81093e+05   -3.80179e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80461e+06    2.98158e+02   -2.15133e+02   -4.48648e-01    4.46675e-06

           Step           Time
          44500       89.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.61663e+04    4.50333e+04    3.19616e+04    2.61539e+03   -7.01900e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.49675e+04    2.69838e+05    7.70834e+05   -4.58680e+04   -5.81198e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.76711e+04    5.29861e+03   -4.68048e+06    8.78854e+05   -3.80162e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80456e+06    2.97400e+02   -2.14854e+02   -7.34337e+01    4.47623e-06

           Step           Time
          45000       90.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.60386e+04    4.50929e+04    3.18743e+04    2.72374e+03   -7.11738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.49842e+04    2.69923e+05    7.78334e+05   -4.58997e+04   -5.82340e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.75558e+04    5.29825e+03   -4.68459e+06    8.79963e+05   -3.80463e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80460e+06    2.97776e+02   -2.15151e+02    9.73330e+01    4.54143e-06

           Step           Time
          45500       91.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.62509e+04    4.50928e+04    3.15180e+04    2.61124e+03   -6.95660e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.49424e+04    2.70085e+05    7.78374e+05   -4.58974e+04   -5.82352e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.78720e+04    5.16369e+03   -4.68447e+06    8.79535e+05   -3.80494e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80452e+06    2.97631e+02   -2.15129e+02    3.79003e+01    4.51303e-06

           Step           Time
          46000       92.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.60356e+04    4.44901e+04    3.21253e+04    2.73401e+03   -7.09032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.50407e+04    2.70519e+05    7.73566e+05   -4.58311e+04   -5.81639e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.76237e+04    5.25023e+03   -4.68193e+06    8.78582e+05   -3.80335e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80448e+06    2.97308e+02   -2.14509e+02    3.06850e+01    4.51060e-06

           Step           Time
          46500       93.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.58814e+04    4.53691e+04    3.22090e+04    2.77977e+03   -7.06908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.52389e+04    2.70191e+05    7.72238e+05   -4.58754e+04   -5.81298e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.75715e+04    5.27974e+03   -4.67916e+06    8.81007e+05   -3.79815e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80445e+06    2.98129e+02   -2.14923e+02   -5.17612e+01    4.54556e-06

           Step           Time
          47000       94.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.60466e+04    4.56852e+04    3.19626e+04    2.69801e+03   -7.05025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.46990e+04    2.69520e+05    7.74212e+05   -4.59543e+04   -5.81831e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.77649e+04    5.20384e+03   -4.68353e+06    8.82155e+05   -3.80137e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80446e+06    2.98518e+02   -2.15662e+02   -1.61251e+01    4.58944e-06

           Step           Time
          47500       95.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.61243e+04    4.56189e+04    3.20387e+04    2.68302e+03   -7.09530e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.49437e+04    2.69733e+05    7.72874e+05   -4.59944e+04   -5.81798e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.79373e+04    5.21265e+03   -4.68390e+06    8.82033e+05   -3.80187e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80440e+06    2.98476e+02   -2.16038e+02    1.17089e+00    4.45971e-06

           Step           Time
          48000       96.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.62197e+04    4.53298e+04    3.18441e+04    2.67482e+03   -7.09439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.48741e+04    2.70673e+05    7.69861e+05   -4.59354e+04   -5.81317e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.76233e+04    5.33071e+03   -4.68177e+06    8.81288e+05   -3.80048e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80438e+06    2.98224e+02   -2.15485e+02   -9.01642e-01    4.53127e-06

           Step           Time
          48500       97.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.63786e+04    4.53255e+04    3.20316e+04    2.75910e+03   -7.03519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.47820e+04    2.70052e+05    7.74050e+05   -4.58711e+04   -5.81780e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.77182e+04    5.09053e+03   -4.68252e+06    8.82447e+05   -3.80008e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80441e+06    2.98616e+02   -2.14883e+02   -2.48853e+01    4.55555e-06

           Step           Time
          49000       98.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.60906e+04    4.50416e+04    3.19017e+04    2.67413e+03   -7.13986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.49232e+04    2.70040e+05    7.72992e+05   -4.58829e+04   -5.81513e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.75551e+04    5.16534e+03   -4.68177e+06    8.79138e+05   -3.80264e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80432e+06    2.97497e+02   -2.14994e+02   -2.21547e+01    4.55727e-06

           Step           Time
          49500       99.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.56522e+04    4.49213e+04    3.17696e+04    2.66368e+03   -7.07359e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.48277e+04    2.70619e+05    7.73244e+05   -4.59257e+04   -5.81421e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.78431e+04    5.20012e+03   -4.68047e+06    8.78843e+05   -3.80162e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80437e+06    2.97397e+02   -2.15394e+02    1.76305e+01    4.56761e-06

           Step           Time
          50000      100.00000

Writing checkpoint, step 50000 at Sun May 18 17:51:30 2025


   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.63108e+04    4.50464e+04    3.18305e+04    2.69526e+03   -7.17236e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.47672e+04    2.70475e+05    7.70056e+05   -4.58993e+04   -5.81394e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.77642e+04    5.18882e+03   -4.68288e+06    8.78504e+05   -3.80437e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80431e+06    2.97282e+02   -2.15147e+02   -9.28858e+01    4.46620e-06


Energy conservation over simulation part #1 of length 100 ps, time 0 to 100 ps
  Conserved energy drift: 7.31e-05 kJ/mol/ps per atom


	<======  ###############  ==>
	<====  A V E R A G E S  ====>
	<==  ###############  ======>

	Statistics over 50001 steps using 501 frames

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.59905e+04    4.51795e+04    3.19326e+04    2.70133e+03   -7.07810e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.49506e+04    2.70045e+05    7.74061e+05   -4.59116e+04   -5.81819e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    2.74828e+04    5.09506e+03   -4.68374e+06    8.80777e+05   -3.80297e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.80548e+06    2.98051e+02   -2.15262e+02    1.04705e+01    0.00000e+00

          Box-X          Box-Y          Box-Z
    1.71165e+01    1.71165e+01    1.21032e+01

   Total Virial (kJ/mol)
    2.97548e+05    7.37152e+02    8.98917e+02
    7.39664e+02    2.83743e+05   -7.53220e+02
    8.98895e+02   -7.54796e+02    2.96137e+05

   Pressure (bar)
   -3.52933e+01   -6.55613e+00   -8.80599e+00
   -6.57966e+00    9.22636e+01    7.31861e+00
   -8.80578e+00    7.33336e+00   -2.55587e+01

      T-Protein  T-non-Protein
    2.98254e+02    2.98036e+02


       P P   -   P M E   L O A D   B A L A N C I N G

 PP/PME load balancing changed the cut-off and PME settings:
           particle-particle                    PME
            rcoulomb  rlist            grid      spacing   1/beta
   initial  1.000 nm  1.005 nm     108 108 108   0.159 nm  0.320 nm
   final    1.029 nm  1.034 nm     104 104 104   0.165 nm  0.330 nm
 cost-ratio           1.09             0.89
 (note that these numbers concern only part of the total PP and PME load)


	M E G A - F L O P S   A C C O U N T I N G

 NB=Group-cutoff nonbonded kernels    NxN=N-by-N cluster Verlet kernels
 RF=Reaction-Field  VdW=Van der Waals  QSTab=quadratic-spline table
 W3=SPC/TIP3p  W4=TIP4p (single or pairs)
 V&F=Potential and force  V=Potential only  F=Force only

 Computing:                               M-Number         M-Flops  % Flops
-----------------------------------------------------------------------------
 Pair Search distance check           16977.015744      152793.142     0.0
 NxN Ewald Elec. + LJ [F]          17732417.997888  1170339587.861    98.1
 NxN Ewald Elec. + LJ [V&F]          179469.224064    19203206.975     1.6
 1,4 nonbonded interactions            2679.453588      241150.823     0.0
 Shift-X                                175.494789        1052.969     0.0
 Bonds                                  526.710534       31075.922     0.0
 Propers                               2302.646052      527305.946     0.0
 Impropers                              164.903298       34299.886     0.0
 Pos. Restr.                            513.010260       25650.513     0.0
 Virial                                1752.020334       31536.366     0.0
 Stop-CM                                175.494789        1754.948     0.0
 Calc-Ekin                             3503.590578       94596.946     0.0
 Lincs                                  498.459969       29907.598     0.0
 Lincs-Mat                             2498.449968        9993.800     0.0
 Constraint-V                         17500.099995      157500.900     0.0
 Constraint-Vir                        1700.470026       40811.281     0.0
 Settle                                5501.060019     2035392.207     0.2
 CMAP                                    65.801316      111862.237     0.0
 Urey-Bradley                          1851.137022      338758.075     0.0
-----------------------------------------------------------------------------
 Total                                              1193408238.393   100.0
-----------------------------------------------------------------------------


     R E A L   C Y C L E   A N D   T I M E   A C C O U N T I N G

On 1 MPI rank, each using 20 OpenMP threads

 Computing:          Num   Num      Call    Wall time         Giga-Cycles
                     Ranks Threads  Count      (s)         total sum    %
-----------------------------------------------------------------------------
 Neighbor search        1   20        501       4.766        344.080   2.1
 Launch GPU ops.        1   20      50001       3.431        247.703   1.5
 Force                  1   20      50001      28.391       2049.568  12.7
 Wait PME GPU gather    1   20      50001      17.048       1230.751   7.6
 Reduce GPU PME F       1   20      50001       6.841        493.900   3.1
 Wait GPU NB local                             16.322       1178.292   7.3
 NB X/F buffer ops.     1   20      99501      29.501       2129.717  13.2
 Write traj.            1   20        101       5.606        404.681   2.5
 Update                 1   20      50001      12.243        883.810   5.5
 Constraints            1   20      50001      11.340        818.654   5.1
 Rest                                          87.571       6321.891  39.3
-----------------------------------------------------------------------------
 Total                                        223.059      16103.047 100.0
-----------------------------------------------------------------------------

               Core t (s)   Wall t (s)        (%)
       Time:     4461.182      223.059     2000.0
                 (ns/day)    (hour/ns)
Performance:       38.735        0.620
Finished mdrun on rank 0 Sun May 18 17:51:33 2025

